(2S)-2-amino-3-butylsulfinylpropanoic acid
PubChem CID: 102029208
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 99.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-butylsulfinylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.1 |
| Molecular Formula | C7H15NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBFHOPPJBYHALQ-ZJGHLTBISA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.049 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.166 |
| Compound Name | (2S)-2-amino-3-butylsulfinylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 193.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 193.077 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 193.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.3044384 |
| Inchi | InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m1/s1 |
| Smiles | CCCCS(=O)C[C@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients